WebMO Job Summary
395882: C2H6OS DMSO Cs, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
2
H
6
OS
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-553.286693036 Hartree
ZPE
0.078811 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-553.202194 Hartree
Enthalpy
-553.201250 Hartree
Free Energy
-553.236228 Hartree
C
v
19.149 cal/mol-K
Entropy
73.617 cal/mol-K
Dipole Moment
4.1603 Debye
Server
class (397455)
CPU time
622.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-553.246801597
1
-553.276263191
2
-553.278805567
3
-553.286464069
4
-553.286680080
5
-553.286691560
6
-553.286693036
7
-553.286693036
8
-553.286693036
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.86978
0.22915119499
b
6.73498
0.22465475099
c
4.10773
0.13701912408
Partial Charges
Atom
Symbol
Charge
1
C
-0.416993
2
S
0.553707
3
C
-0.416993
4
H
0.159970
5
H
0.138283
6
H
0.149092
7
O
-0.614410
8
H
0.159970
9
H
0.149092
10
H
0.138283
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
179.6323
0.0015
2
A'
222.9112
0.3375
3
A'
279.8570
0.2963
4
A"
309.7126
7.6213
5
A'
363.7281
6.6487
6
A'
622.7625
8.9268
7
A"
651.6492
17.8714
8
A"
891.1641
2.1632
9
A"
925.5221
7.7150
10
A'
950.9790
13.3673
11
A'
1022.1976
17.2126
12
A'
1072.8546
145.4903
13
A"
1312.3027
0.8962
14
A'
1333.4862
8.5520
15
A"
1441.8337
9.3719
16
A'
1455.4266
4.7637
17
A"
1457.9323
0.0273
18
A'
1475.9707
20.1732
19
A"
3035.6460
4.9847
20
A'
3038.1150
8.0473
21
A"
3130.7708
0.1952
22
A'
3135.3262
10.4385
23
A"
3141.7329
1.1636
24
A'
3142.3691
3.2901
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS)